GENERAL INFO

Title: 000044862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -498.460002310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8435 0.9782 0.0623 3.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6590 -62.5206 -70.6002 -4.4957 -3.8883 -1.0898

JOB |

Energies

Energy Value Units
SCF Done: -498.460001100 Eh
Zero-point correction 0.230647 Eh
Thermal correction to Energy 0.244533 Eh
Thermal correction to Enthalpy 0.245478 Eh
Thermal correction to Gibbs Free Energy 0.191330 Eh
Sum of electronic and zero-point Energies -498.229355 Eh
Sum of electronic and thermal Energies -498.215468 Eh
Sum of electronic and thermal Enthalpies -498.214524 Eh
Sum of electronic and thermal Free Energies -498.268671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9093 0.3534 0.5703 3.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1358 -61.8125 -71.6046 -1.3007 -5.2224 -1.7485

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